GENERAL INFO

Title: /generics/BS1 NHC_CF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69017
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C5H2F6N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -900.245252947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2445 0.0012 -0.0030 4.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6989 -69.2903 -69.3657 -2.6908 0.0207 0.5097

JOB |

Energies

Energy Value Units
SCF Done: -900.245252947 Eh
Zero-point correction 0.080118 Eh
Thermal correction to Energy 0.090628 Eh
Thermal correction to Enthalpy 0.091572 Eh
Thermal correction to Gibbs Free Energy 0.040798 Eh
Sum of electronic and zero-point Energies -900.165135 Eh
Sum of electronic and thermal Energies -900.154625 Eh
Sum of electronic and thermal Enthalpies -900.153681 Eh
Sum of electronic and thermal Free Energies -900.204455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2445 0.0012 -0.0030 4.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6989 -69.2903 -69.3657 -2.6908 0.0207 0.5097

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